N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide

C20H30N2O5S2 — CID 40774867

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide
SMILESCC(C)CN(C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H30N2O5S2/c1-16(2)14-22(18-9-12-28(24,25)15-18)20(23)17-7-6-8-19(13-17)29(26,27)21-10-4-3-5-11-21/h6-8,13,16,18H,3-5,9-12,14-15H2,1-2H3/t18-/m1/s1
InChIKeyRMVZYMCOQIYBKK-GOSISDBHSA-N
MW442.60 g/mol
LogP2.15
Rot. Bonds6

About N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide

N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 40774867) has the molecular formula C20H30N2O5S2 and a molecular weight of 442.60 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide
PubChem CID40774867
Molecular FormulaC20H30N2O5S2
Molecular Weight442.60 g/mol
Exact Mass442.16
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide
SMILESCC(C)CN(C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H30N2O5S2/c1-16(2)14-22(18-9-12-28(24,25)15-18)20(23)17-7-6-8-19(13-17)29(26,27)21-10-4-3-5-11-21/h6-8,13,16,18H,3-5,9-12,14-15H2,1-2H3/t18-/m1/s1
InChIKeyRMVZYMCOQIYBKK-GOSISDBHSA-N
XLogP2.15
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 7260123
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 26004731
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3397034
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide
CID 18573583
3-(4-benzylpiperazin-1-yl)sulfonyl-N-cyclopropyl-N-(2-methylpropyl)benzamide
CID 55608837
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9438095
(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-3-carboxamide
CID 26707908
N-[(3S)-1,1-dioxothiolan-3-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 7126759
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-phenylbenzamide
CID 41076102
N-cyclopentyl-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 17465764
N-(1,1-dioxothiolan-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 42913629
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 3991647

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide (CID 40774867) is N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide is CC(C)CN(C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is RMVZYMCOQIYBKK-GOSISDBHSA-N. The full InChI is InChI=1S/C20H30N2O5S2/c1-16(2)14-22(18-9-12-28(24,25)15-18)20(23)17-7-6-8-19(13-17)29(26,27)21-10-4-3-5-11-21/h6-8,13,16,18H,3-5,9-12,14-15H2,1-2H3/t18-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 442.60 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 40774867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).